1,2,3-Propanetriol, 1-(4-hydroxy-3,5-dimethoxyphenyl)-, (1R,2R)-rel-
PubChem CID: 14237630
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| Compound Synonyms | 1,2,3-Propanetriol, 1-(4-hydroxy-3,5-dimethoxyphenyl)-, (1R,2R)-rel-, 2S5GWZ82RB, CHEMBL3400304, (1R,2R)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-1,2,3-propanetriol, AKOS028109481, (-)-(7R,8R)-threo-1-C-Syringylglycerol, threo-1-C-Syringylglycerol, (7R,8R)-(-)-, 1,2,3-Propanetriol, 1-(4-hydroxy-3,5-dimethoxyphenyl)-, (1R,2R)-, 2174104-98-2 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C11H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIZSHQYTTBQKOQ-GMSGAONNSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.531 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.472 |
| Compound Name | 1,2,3-Propanetriol, 1-(4-hydroxy-3,5-dimethoxyphenyl)-, (1R,2R)-rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 244.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8822830705882352 |
| Inchi | InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]([C@@H](CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all